8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 761255
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H28N6O2/c28-18-5-8-21(12-26(18)10-6-15-11-22-14-23-15)7-2-9-27(13-21)20(29)19-16-3-1-4-17(16)24-25-19/h11,14H,1-10,12-13H2,(H,22,23)(H,24,25)
• InChIKey: MRLPLIYWSRIYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.043643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09103437
• LogD (pH = 7.4): 0.64598423
• Log P: 0.6979903
• 摩尔折射率: 109.9106 cm^3
• 极化性: 41.077164 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -3.06
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4